ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate

C16H23N3O3 — CID 3978310

IUPACethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)CNc1ccc(C)cc1C
InChIInChI=1S/C16H23N3O3/c1-5-22-16(21)9-13(4)18-19-15(20)10-17-14-7-6-11(2)8-12(14)3/h6-8,17H,5,9-10H2,1-4H3,(H,19,20)
InChIKeyJKRBHGARAZUAJV-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.16
Rot. Bonds7

About ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate

ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate (PubChem CID 3978310) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate
PubChem CID3978310
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nameethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNC(=O)CNc1ccc(C)cc1C
InChIInChI=1S/C16H23N3O3/c1-5-22-16(21)9-13(4)18-19-15(20)10-17-14-7-6-11(2)8-12(14)3/h6-8,17H,5,9-10H2,1-4H3,(H,19,20)
InChIKeyJKRBHGARAZUAJV-UHFFFAOYSA-N
XLogP2.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropylethylideneamino)-2-(2,4-dimethylanilino)acetamide
CID 695075
methyl 2-(2,4-dimethylanilino)acetate
CID 28564487
N-(benzylideneamino)-2-(2,4-dimethylanilino)acetamide
CID 967979
2-(2,4-dimethylanilino)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]acetamide
CID 5419156
N-(cyclooctylideneamino)-2-(2,4-dimethylanilino)acetamide
CID 54786974
2-(2,4-dimethylanilino)-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 967994
2-(2,4-dimethylanilino)-N-(4-ethoxyphenyl)acetamide
CID 9081080
N-[(4-bromophenyl)methylideneamino]-2-(2,4-dimethylanilino)acetamide
CID 4630248
N-[(4-chlorophenyl)methylideneamino]-2-(2,4-dimethylanilino)acetamide
CID 968022
2-(2,4-dimethylanilino)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 5427807
2-(2,4-dimethylanilino)-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 968035
2-(2,4-dimethylanilino)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 968312

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate?
The IUPAC name of ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate (CID 3978310) is ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate.
What is the SMILES notation for ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate?
The canonical SMILES for ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate is CCOC(=O)CC(C)=NNC(=O)CNc1ccc(C)cc1C.
What is the InChIKey of ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate?
The InChIKey is JKRBHGARAZUAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-5-22-16(21)9-13(4)18-19-15(20)10-17-14-7-6-11(2)8-12(14)3/h6-8,17H,5,9-10H2,1-4H3,(H,19,20).
What are the key properties of ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate?
ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate has a molecular weight of 305.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,4-dimethylanilino)acetyl]hydrazinylidene]butanoate is sourced from PubChem (CID 3978310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).